hello
I would like to inquire because an error occurred during the vasp v6.5.0 installation process.
The notion link below summarizes the installed contents.
I would appreciate it if you could let me know which parts of the installation process are problematic.
https://adorable-echo-f52.notion.site/2 ... 9cad?pvs=4
Plz.. HELP
Hi ydaniel,
thank you for reaching out to us via the official VASP forum.
Okay it seems that there is a problem with finding the compiled libmbd module files, or better the includes:
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libmbd.F(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. You did set: LIBMBD_ROOT ?= /home/vasp/src/libmbd However you did set for libmbd
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cmake .. -DCMAKE_INSTALL_PREFIX=/home/vasp/libmbdor does this give the the same error if you set
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LIBMBD_ROOT ?= /home/vasp/libmbd?
Then I would encourage you to first try to build VASP without all the extras, i.e. without libmbd, elpa, dftd4, libbeef, libxc, wannier90, and without HDF5. If that works turn them on again one after each other. Then we can find out which one could be a problem and if the base setup works. Also note that you should check if all the manually compiled packages were build using the intel oneapi compilers to ensure compatibility.
Best,
Alex
Thank you for your service.
Even if you remove all other libraries and install only oneapi, an error occurs.
Are there any options in the makefile.include file that need to be modified?
I am attaching an additional error section at the bottom of the above notion page. (only oneapi)
Okay I see. I noticed that you are using intel oneapi 2022 and used the arch/makefile.include.intel . Could you try to use the arch/makefile.include.oneapi instead and see what the result is? In principle you should not need to adapt anything in it. Just make sure that echo $MKLROOT points to your mkl installation. But that should work after sourcing the intel compiler vars scripts as you did.
Best,
Alex
hello.
As you suggested, I did make without modifying the makefile.include.oneapi file, but an error occurred.
Are there any parts that need to be modified?
They say the problem is the INCLUDE reference, but the FFTW INCLUDE PATH is also well specified.
What is the cause of the INCLUDE problem that continues to occur?
It is summarized in the Notion link below (table of contents: error2)
Sorry that I did not notice this earlier but your command to compile VASP in parallel is wrong. You have to use
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make DEPS=1 -j8Otherwise VASP will not compile its dependency in the correct order. Please try also just a normal make std without parallel build if there is still a problem.
Best,
Alex